GENERAL INFO

Title: 000299981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1066.91145142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1833 5.0164 -2.7249 9.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4986 -108.4576 -126.6505 -11.3311 -12.3792 -1.8949

JOB |

Energies

Energy Value Units
SCF Done: -1066.91147692 Eh
Zero-point correction 0.324539 Eh
Thermal correction to Energy 0.349128 Eh
Thermal correction to Enthalpy 0.350072 Eh
Thermal correction to Gibbs Free Energy 0.266965 Eh
Sum of electronic and zero-point Energies -1066.586938 Eh
Sum of electronic and thermal Energies -1066.562349 Eh
Sum of electronic and thermal Enthalpies -1066.561405 Eh
Sum of electronic and thermal Free Energies -1066.644512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1214 -2.1180 3.7079 9.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9611 -130.0037 -106.7021 16.2495 5.7814 -4.1960

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